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Identification
Name1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO-2-PHOSPHOMETHANOL
Accession NumberDB07836
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 408.3907
Monoisotopic: 408.188859883
Chemical FormulaC16H32F3O6P
InChI KeyYBCDZAGHRGXDRX-HNNXBMFYSA-N
InChI
InChI=1S/C16H32F3O6P/c1-3-4-5-6-7-8-9-10-11-23-12-15(25-26(20,21)22-2)13-24-14-16(17,18)19/h15H,3-14H2,1-2H3,(H,20,21)/t15-/m0/s1
IUPAC Name
{[(2S)-1-(decyloxy)-3-(2,2,2-trifluoroethoxy)propan-2-yl]oxy}(methoxy)phosphinic acid
SMILES
[H][C@](COCCCCCCCCCC)(COCC(F)(F)F)O[P@](O)(=O)OC
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Phospholipase A2ProteinunknownNot AvailableHumanP04054 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8275
Blood Brain Barrier+0.9795
Caco-2 permeable-0.5403
P-glycoprotein substrateNon-substrate0.5508
P-glycoprotein inhibitor INon-inhibitor0.6633
P-glycoprotein inhibitor IINon-inhibitor0.8811
Renal organic cation transporterNon-inhibitor0.8776
CYP450 2C9 substrateNon-substrate0.873
CYP450 2D6 substrateNon-substrate0.8082
CYP450 3A4 substrateSubstrate0.5317
CYP450 1A2 substrateNon-inhibitor0.823
CYP450 2C9 inhibitorNon-inhibitor0.8372
CYP450 2D6 inhibitorNon-inhibitor0.8983
CYP450 2C19 inhibitorNon-inhibitor0.7487
CYP450 3A4 inhibitorNon-inhibitor0.868
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9213
Ames testNon AMES toxic0.7141
CarcinogenicityCarcinogens 0.5406
BiodegradationNot ready biodegradable0.9774
Rat acute toxicity2.7695 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8132
hERG inhibition (predictor II)Inhibitor0.5
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00663 mg/mLALOGPS
logP3.96ALOGPS
logP4.65ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)1.9ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area74.22 Å2ChemAxon
Rotatable Bond Count18ChemAxon
Refractivity92.3 m3·mol-1ChemAxon
Polarizability40.76 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain.
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentDialkyl phosphates
Alternative Parents
Substituents
  • Dialkyl phosphate
  • Glycerol ether
  • Organic phosphate
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Receptor binding
Specific Function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides, this releases glycerophospholipids and arachidonic acid that serve as the precursors of signal molecules.
Gene Name:
PLA2G1B
Uniprot ID:
P04054
Molecular Weight:
16359.535 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
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Drug created on September 15, 2010 15:26 / Updated on August 17, 2016 12:24